1,2,3-trimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-8-amine

C17H19NO4 — CID 171350584

IUPAC1,2,3-trimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-8-amine
SMILESCOc1cc2c(c(OC)c1OC)Oc1ccc(N)cc1CC2
InChIInChI=1S/C17H19NO4/c1-19-14-9-11-5-4-10-8-12(18)6-7-13(10)22-15(11)17(21-3)16(14)20-2/h6-9H,4-5,18H2,1-3H3
InChIKeyUBYWOTRRLYNQKS-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.19
Rot. Bonds3

About 1,2,3-trimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-8-amine

1,2,3-trimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-8-amine (PubChem CID 171350584) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 1,2,3-trimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-8-amine.

Molecular Properties

Compound Name1,2,3-trimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-8-amine
PubChem CID171350584
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name1,2,3-trimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-8-amine
SMILESCOc1cc2c(c(OC)c1OC)Oc1ccc(N)cc1CC2
InChIInChI=1S/C17H19NO4/c1-19-14-9-11-5-4-10-8-12(18)6-7-13(10)22-15(11)17(21-3)16(14)20-2/h6-9H,4-5,18H2,1-3H3
InChIKeyUBYWOTRRLYNQKS-UHFFFAOYSA-N
XLogP3.19
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-8-amine?
The IUPAC name of 1,2,3-trimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-8-amine (CID 171350584) is 1,2,3-trimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-8-amine.
What is the SMILES notation for 1,2,3-trimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-8-amine?
The canonical SMILES for 1,2,3-trimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-8-amine is COc1cc2c(c(OC)c1OC)Oc1ccc(N)cc1CC2.
What is the InChIKey of 1,2,3-trimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-8-amine?
The InChIKey is UBYWOTRRLYNQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-19-14-9-11-5-4-10-8-12(18)6-7-13(10)22-15(11)17(21-3)16(14)20-2/h6-9H,4-5,18H2,1-3H3.
What are the key properties of 1,2,3-trimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-8-amine?
1,2,3-trimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-8-amine has a molecular weight of 301.34 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-8-amine is sourced from PubChem (CID 171350584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).